ergo
density_description_file.h File Reference

An interface file for writing and reading density matrices to/from a file, including basis set information. More...

#include "basisinfo.h"

Go to the source code of this file.

Classes

struct  matrix_description_struct
 

Functions

int ddf_writeShellListAndDensityMatricesToFile (const BasisInfoStruct &basisInfo, int noOfDensityMatrices, ergo_real **densityMatrixList, const char *fileName)
 
int ddf_writeShellListAndDensityMatricesToFile_sparse (const BasisInfoStruct &basisInfo, int noOfDensityMatrices, matrix_description_struct *densityMatrixList, const char *fileName)
 Writes basisInfo and sparse matrices in a format that can be later read by ddf_load_density. More...
 
int ddf_load_density (const char *densityFileName, int noOfDensityMatrices, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, ergo_real **densityMatrixList)
 Function opens fileName, fills in basisInfo (which has to be allocated and nullified), allocates densityMatrixList and reads density matrix or at most two matrices and puts it/them in densityMatrixList. More...
 
int ddf_load_density_sparse (const char *densityFileName, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, int *noOfDensitiesRead, int **rowindList, int **colindList, ergo_real **valuesList, long *nvaluesList)
 Function opens fileName, fills in basisInfo (which has to be allocated and nullified), allocates densityMatrixList and reads density matrix or at most two matrices and puts it/them in densityMatrixList. More...
 

Detailed Description

An interface file for writing and reading density matrices to/from a file, including basis set information.

Author
: Elias Rudberg responsible

Function Documentation

◆ ddf_load_density()

int ddf_load_density ( const char *  densityFileName,
int  noOfDensityMatrices,
const IntegralInfo integralInfo,
BasisInfoStruct **  basisInfo,
ergo_real **  densityMatrixList 
)

Function opens fileName, fills in basisInfo (which has to be allocated and nullified), allocates densityMatrixList and reads density matrix or at most two matrices and puts it/them in densityMatrixList.

References ddf_load_density_getSizes(), ddf_read_shells_and_density_matrices(), do_output(), ergo_new, LOG_AREA_MAIN, LOG_CAT_ERROR, and LOG_CAT_INFO.

Referenced by es_get_polarisability(), es_getexc(), load_density_and_project_full(), main(), and ErgoE2Evaluator::transform().

◆ ddf_load_density_sparse()

int ddf_load_density_sparse ( const char *  densityFileName,
const IntegralInfo integralInfo,
BasisInfoStruct **  basisInfo,
int *  noOfDensitiesRead,
int **  rowindList,
int **  colindList,
ergo_real **  valuesList,
long *  nvaluesList 
)

Function opens fileName, fills in basisInfo (which has to be allocated and nullified), allocates densityMatrixList and reads density matrix or at most two matrices and puts it/them in densityMatrixList.

References ddf_load_density_getSizes(), ddf_read_shells_and_density_matrices_sparse(), do_output(), LOG_AREA_MAIN, LOG_CAT_ERROR, and LOG_CAT_INFO.

Referenced by load_density_and_project_sparse().

◆ ddf_writeShellListAndDensityMatricesToFile()

◆ ddf_writeShellListAndDensityMatricesToFile_sparse()